LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for RDX system

units           real

atom_style      charge
read_data       data.rdx
Reading data file ...
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  21 atoms
  read_data CPU = 0.000 seconds

pair_style      reaxff control.reax_c.rdx
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reaxff

variable eb      equal c_reax[1]
variable ea      equal c_reax[2]
variable elp     equal c_reax[3]
variable emol    equal c_reax[4]
variable ev      equal c_reax[5]
variable epen    equal c_reax[6]
variable ecoa    equal c_reax[7]
variable ehb     equal c_reax[8]
variable et      equal c_reax[9]
variable eco     equal c_reax[10]
variable ew      equal c_reax[11]
variable ep      equal c_reax[12]
variable efi     equal c_reax[13]
variable eqeq    equal c_reax[14]

neighbor        2.5 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
variable nqeq   equal f_2

thermo          10
thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq

timestep        1.0

#dump           1 all atom 10 dump.reaxff.rdx

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

run             100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.86 | 13.86 | 13.86 Mbytes
   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
         0   0             -1884.3081     -1884.3081      27186.181     -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79932      0              168.88397      12           
        10   1288.6114     -1989.6644     -1912.8422     -19456.349     -2734.6769     -15.607218      0.20177961     0              54.629555      3.1252297     -77.7067        0              14.933901     -5.810854       843.92074     -180.43322      0              107.75935      8            
        20   538.95852     -1942.7037     -1910.5731     -10725.667     -2803.7395      7.9078343      0.077926704    0              81.610044      0.22951937    -57.557105      0              30.331203     -10.178049      878.99016     -159.69263      0              89.316862      7            
        30   463.09515     -1933.5765     -1905.9685     -33255.499     -2749.8591     -8.0154635      0.02762867     0              81.627413      0.1197239     -50.262272      0              20.82032      -9.632703       851.88721     -149.49497      0              79.205707      8            
        40   885.49689     -1958.9125     -1906.1226     -4814.6325     -2795.644       9.1505916      0.13747481     0              70.948074      0.24360544    -57.862695      0              19.076518     -11.14121       873.73893     -159.9939       0              92.434061      11           
        50   861.16008     -1954.4602     -1903.1211     -1896.648      -2784.8451      3.8269988      0.1579331      0              79.851597      3.349208      -78.066133      0              32.628942     -7.9565363      872.8186      -190.98572      0              114.76001      10           
        60   1167.7831     -1971.8435     -1902.2247     -3482.927      -2705.8639     -17.121541      0.22749081     0              44.507721      7.8559737     -74.789039      0              16.2565       -4.6046718      835.8307      -188.33687      0              114.19412      10           
        70   1439.9897     -1989.3024     -1903.4557      23845.83      -2890.7894      31.958658      0.26671716     0              85.758318      3.1804201     -71.002959      0              24.35723      -10.31128       905.86819     -175.38505      0              106.79678      10           
        80   502.39931     -1930.7551     -1900.804      -20356.375     -2703.8109     -18.66274       0.1128617      0              99.80351       2.0329611     -76.171312      0              19.236815     -6.2786426      826.47424     -166.03148      0              92.539616      9            
        90   749.08601     -1946.984      -1902.3264      17798.716     -2863.7585      42.068606      0.24338046     0              96.181674      0.96183581    -69.955564      0              24.615514     -11.582742      903.68878     -190.13822      0              120.69121      11           
       100   1109.6946     -1968.588      -1902.4322     -4490.4001     -2755.899      -7.1224954      0.21757676     0              61.805955      7.0825894     -75.645488      0              20.115437     -6.2372635      863.56481     -198.56946      0              122.09935      10           
Loop time of 0.0692709 on 1 procs for 100 steps with 21 atoms

Performance: 124.728 ns/day, 0.192 hours/ns, 1443.607 timesteps/s, 30.316 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.060491   | 0.060491   | 0.060491   |   0.0 | 87.33
Neigh   | 0.0031331  | 0.0031331  | 0.0031331  |   0.0 |  4.52
Comm    | 0.00016256 | 0.00016256 | 0.00016256 |   0.0 |  0.23
Output  | 0.00014098 | 0.00014098 | 0.00014098 |   0.0 |  0.20
Modify  | 0.0052841  | 0.0052841  | 0.0052841  |   0.0 |  7.63
Other   |            | 5.873e-05  |            |       |  0.08

Nlocal:             21 ave          21 max          21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            546 ave         546 max         546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1096 ave        1096 max        1096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:         1306 ave        1306 max        1306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1306
Ave neighs/atom = 62.190476
Neighbor list builds = 10
Dangerous builds not checked
Total wall time: 0:00:00
